1-[(4-nitrophenyl)methyl]azepane

C13H18N2O2 — CID 764536

IUPAC1-[(4-nitrophenyl)methyl]azepane
SMILESO=[N+]([O-])c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C13H18N2O2/c16-15(17)13-7-5-12(6-8-13)11-14-9-3-1-2-4-10-14/h5-8H,1-4,9-11H2
InChIKeyAORADOSMPZNEAL-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.97
Rot. Bonds3

About 1-[(4-nitrophenyl)methyl]azepane

1-[(4-nitrophenyl)methyl]azepane (PubChem CID 764536) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]azepane
PubChem CID764536
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[(4-nitrophenyl)methyl]azepane
SMILESO=[N+]([O-])c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C13H18N2O2/c16-15(17)13-7-5-12(6-8-13)11-14-9-3-1-2-4-10-14/h5-8H,1-4,9-11H2
InChIKeyAORADOSMPZNEAL-UHFFFAOYSA-N
XLogP2.97
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]azepane?
The IUPAC name of 1-[(4-nitrophenyl)methyl]azepane (CID 764536) is 1-[(4-nitrophenyl)methyl]azepane.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]azepane?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]azepane is O=[N+]([O-])c1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]azepane?
The InChIKey is AORADOSMPZNEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-15(17)13-7-5-12(6-8-13)11-14-9-3-1-2-4-10-14/h5-8H,1-4,9-11H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]azepane?
1-[(4-nitrophenyl)methyl]azepane has a molecular weight of 234.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]azepane is sourced from PubChem (CID 764536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).